4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one

C25H21N3O4S — CID 171059320

About 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one

4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (PubChem CID 171059320) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

• Compound Name: 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
• PubChem CID: 171059320
• Molecular Formula: C25H21N3O4S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.13
• IUPAC Name: 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
• SMILES: COc1cc2cc3c(c(-c4cnc(N5CCc6sccc6C5)nc4)c2cc1OC)C(=O)OC3
• InChI: InChI=1S/C25H21N3O4S/c1-30-19-8-15-7-16-13-32-24(29)23(16)22(18(15)9-20(19)31-2)17-10-26-25(27-11-17)28-5-3-21-14(12-28)4-6-33-21/h4,6-11H,3,5,12-13H2,1-2H3
• InChIKey: RDFHPFZABPDPRD-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 73.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?

The IUPAC name of 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (CID 171059320) is 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.

What is the SMILES notation for 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?

The canonical SMILES for 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is COc1cc2cc3c(c(-c4cnc(N5CCc6sccc6C5)nc4)c2cc1OC)C(=O)OC3.

What is the InChIKey of 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?

The InChIKey is RDFHPFZABPDPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-30-19-8-15-7-16-13-32-24(29)23(16)22(18(15)9-20(19)31-2)17-10-26-25(27-11-17)28-5-3-21-14(12-28)4-6-33-21/h4,6-11H,3,5,12-13H2,1-2H3.

What are the key properties of 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?

4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 459.53 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 171059320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).